60184142 -OEChem-04252412253D 81 86 0 1 0 0 0 0 0999 V2000 -4.0155 0.1902 -2.8765 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3690 1.8050 -1.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6388 1.6912 1.4594 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -6.3473 1.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4875 2.8520 1.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 1.1070 -1.0361 N 0 0 1 0 0 0 0 0 0 0 0 0 3.1558 1.7775 -0.7418 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 -2.5782 -0.4653 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6528 0.2144 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 1.2123 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 -1.1249 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8175 0.0540 -1.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 0.7638 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 -1.2906 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 -0.2543 -1.2066 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6478 1.3274 -2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 2.0048 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4877 -2.3848 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 -3.2706 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 1.6252 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7873 -0.4723 -2.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5221 2.0037 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -2.8681 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9605 2.5182 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0539 -3.1393 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 -4.6042 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 1.9523 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1757 3.4315 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2438 1.3653 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 -4.1991 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 -5.0537 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4644 2.6409 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5996 0.7150 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0439 3.1116 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2800 1.0955 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3870 3.4141 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6232 1.3980 1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1767 2.5572 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 -7.1731 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2369 1.9325 2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 1.0717 -2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 2.2516 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4943 -0.7463 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 -0.2553 -2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 0.9821 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 -0.0107 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2848 -0.3582 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 1.1395 -2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0525 2.1429 -2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 2.8711 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 2.2449 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 2.5526 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6893 0.9289 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9445 -1.5340 -2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 -0.1029 -3.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 -2.2223 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1909 3.1738 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 -3.3840 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7961 -2.4394 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0688 -4.0405 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3467 -5.2244 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2773 4.0220 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0411 4.1409 -0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4569 0.6039 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 1.7742 2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -4.5610 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 0.0363 -3.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5264 2.1338 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3153 3.3295 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8233 0.0012 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 0.1594 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 3.7866 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8614 0.1905 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8128 4.3183 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1787 0.6895 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 -8.1657 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 -7.2984 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 -6.8115 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3032 0.9494 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8470 1.8716 3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2574 2.3232 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 67 1 0 0 0 0 2 22 2 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 31 1 0 0 0 0 4 39 1 0 0 0 0 5 38 1 0 0 0 0 5 40 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 17 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 15 21 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 24 1 0 0 0 0 23 30 2 0 0 0 0 23 56 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 31 2 0 0 0 0 26 61 1 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 28 32 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 33 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 36 1 0 0 0 0 34 72 1 0 0 0 0 35 37 2 0 0 0 0 35 73 1 0 0 0 0 36 38 2 0 0 0 0 36 74 1 0 0 0 0 37 38 1 0 0 0 0 37 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 M END > 60184142 > 1.2 > 1 19 23 20 24 6 25 18 17 22 14 27 29 7 12 28 5 4 11 8 15 9 3 2 16 10 26 13 21 > 43 1 -0.68 10 0.27 11 -0.18 14 -0.33 15 0.45 16 0.3 17 0.3 19 -0.15 2 -0.57 20 0.41 21 0.28 22 0.57 23 -0.15 24 0.06 25 0.26 26 -0.15 27 -0.14 3 -0.56 30 -0.15 31 0.08 32 0.28 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 0.28 4 -0.36 40 0.28 5 -0.36 56 0.15 6 -0.81 61 0.15 66 0.15 67 0.4 7 -0.66 72 0.15 73 0.15 74 0.15 75 0.15 8 0.05 9 0.18 > 9.8 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 5 8 11 14 18 19 rings 6 18 19 23 26 30 31 rings 6 27 34 35 36 37 38 rings 6 3 24 28 29 32 33 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings > 40 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396564E00000001 > 131.4821 > 71.222 > 10074138 170 18266457800743494184 10169797 241 17977699458239490851 10258939 38 17202482380530165799 10985338 8 16341741556889084681 11136131 41 18261955155174578163 12422481 6 17895198787726069960 12788726 201 17759258670387005652 12988421 55 18335972129849909149 13140716 1 18408890602832612766 13540713 5 17986088761675455527 13692114 37 18334023799830808931 14565420 104 18341058419469742521 14955137 171 17763470508718150719 15439362 3 17900509347468505853 15448158 71 18271808974008968469 15684973 49 18128257998590062740 15927050 60 18413113848828491551 16090146 7 18190450739674787821 16096371 109 18338518508643508521 16114785 44 18269560614262873883 17913733 40 18336267842975703173 18393751 57 18408609175496570677 19319366 153 18342176618362995161 20505436 4 18059856143312569733 21033648 29 18339938076871110436 21133410 38 18341317925345888423 21639891 77 17543344312251034599 21756936 100 18272650186097107229 22889206 1 18266176141078467570 23191077 185 17702944726219428893 23559900 14 17608949581942675253 24180151 40 18266158686648225067 249999 5 18266746774907137761 255183 313 18334857242418866653 283562 15 18267575996022710215 3380486 145 16691315211139839734 4144715 1 18124032601628672216 469060 322 18260265287786639685 563151 248 18186798106566357360 563151 74 18337962186468163681 57527293 21 16588604113825831309 6058803 2 17537167217703780140 6086070 43 16056876966645382864 6673363 416 17187294461846206990 6679774 75 17822306656295634314 6691757 9 18263349443371420684 6695519 79 18124631684808951339 6697151 62 17396683304369873679 6703917 75 18192460569605925740 9896288 288 18265618856313594483 > 778.89 16.57 8.04 1.95 2.03 19.27 0.88 -29.36 -10.53 0.59 -4.02 -0.98 -0.51 -1.83 > 1687.669 > 424.8 > 2 5 10 $$$$